(2R,3R,6R)-3-(3-methoxyphenyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 527785
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCn1nccc1)C1CCN2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1cccn1
• InChI: InChI=1S/C22H30N4O/c1-27-19-6-2-5-18(15-19)20-16-25(10-4-12-26-11-3-9-23-26)21-17-7-13-24(14-8-17)22(20)21/h2-3,5-6,9,11,15,17,20-22H,4,7-8,10,12-14,16H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: BXFPTKGYIXTJQF-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-[3-(pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-[3-(1H-pyrazol-1-yl)propyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -3.06

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4550178
• LogD (pH = 7.4): -0.32937384
• Log P: 2.2590172
• Molar Refractivity: 119.3574 cm^3
• Polarizability: 42.06157 Å^3
• Polar Surface Area: 33.53 Å^2